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Chemical ID: 4295796

Cc1ccc(cc1)NCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

Chemical ID:

4295796

Name [?]:

[4-[[2-(p-tolylamino)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

Cc1ccc(cc1)NCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

InChi [?]:

InChI=1/C23H21N3O3/c1-17-7-11-20(12-8-17)24-16-22(27)26-25-15-18-9-13-21(14-10-18)29-23(28)19-5-3-2-4-6-19/h2-15,24H,16H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,25,29,3,7,16,20,4,6,17,19,14,9,2,15,24,5,18,10,22,8,13,12,11,23,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCNCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.61
Area:	650.822
Solvation:	-4.66053
Coulombic:	-51.963

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	387.431
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.35
LogP (Chemaxon):	4.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value